S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate

C27H32FN3O4S2 — CID 87568165

About S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate (PubChem CID 87568165) has the molecular formula C27H32FN3O4S2 and a molecular weight of 545.70 g/mol. Its IUPAC name is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate
• PubChem CID: 87568165
• Molecular Formula: C27H32FN3O4S2
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.18
• IUPAC Name: S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate
• SMILES: CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H32FN3O4S2/c1-16(32)37-22-11-12-31(23(24(33)17-9-10-17)20-7-5-6-8-21(20)28)14-18(22)13-19-15-36-25(29-19)30-26(34)35-27(2,3)4/h5-8,13,15,17,22-23H,9-12,14H2,1-4H3,(H,29,30,34)/b18-13+
• InChIKey: XRESXTLIQMWXNO-QGOAFFKASA-N
• XLogP: 6.09
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate?

The IUPAC name of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate (CID 87568165) is S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate.

What is the SMILES notation for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate?

The canonical SMILES for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate?

The InChIKey is XRESXTLIQMWXNO-QGOAFFKASA-N. The full InChI is InChI=1S/C27H32FN3O4S2/c1-16(32)37-22-11-12-31(23(24(33)17-9-10-17)20-7-5-6-8-21(20)28)14-18(22)13-19-15-36-25(29-19)30-26(34)35-27(2,3)4/h5-8,13,15,17,22-23H,9-12,14H2,1-4H3,(H,29,30,34)/b18-13+.

What are the key properties of S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate?

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate has a molecular weight of 545.70 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methylidene]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87568165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).